[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

C25H33N2O2+ — CID 8755061

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@@H](NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O2/c1-17(25-13-18-10-19(14-25)12-20(11-18)15-25)27-23(28)16-26-24(22-8-5-9-29-22)21-6-3-2-4-7-21/h2-9,17-20,24,26H,10-16H2,1H3,(H,27,28)/p+1/t17-,18?,19?,20?,24+,25?/m1/s1
InChIKeyZNFRURAHAIWGRV-XAXRTNJYSA-O
MW393.55 g/mol
LogP3.65
Rot. Bonds7

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (PubChem CID 8755061) has the molecular formula C25H33N2O2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
PubChem CID8755061
Molecular FormulaC25H33N2O2+
Molecular Weight393.55 g/mol
Exact Mass393.25
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
SMILESC[C@@H](NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O2/c1-17(25-13-18-10-19(14-25)12-20(11-18)15-25)27-23(28)16-26-24(22-8-5-9-29-22)21-6-3-2-4-7-21/h2-9,17-20,24,26H,10-16H2,1H3,(H,27,28)/p+1/t17-,18?,19?,20?,24+,25?/m1/s1
InChIKeyZNFRURAHAIWGRV-XAXRTNJYSA-O
XLogP3.65
TPSA58.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755063
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8756015
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8756017
[(S)-furan-2-yl(phenyl)methyl]-[2-(3-methylbutylamino)-2-oxoethyl]azanium
CID 8755033
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8756517
[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8756545
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8771959
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755923
[2-(1-adamantylamino)-2-oxoethyl]-benzhydrylazanium
CID 7971177
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755619
N-[3-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 7689128
(2R)-N-[(1R)-1-(1-adamantyl)ethyl]-2-phenylpentanamide
CID 7929301

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium (CID 8755061) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is C[C@@H](NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccco1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
The InChIKey is ZNFRURAHAIWGRV-XAXRTNJYSA-O. The full InChI is InChI=1S/C25H32N2O2/c1-17(25-13-18-10-19(14-25)12-20(11-18)15-25)27-23(28)16-26-24(22-8-5-9-29-22)21-6-3-2-4-7-21/h2-9,17-20,24,26H,10-16H2,1H3,(H,27,28)/p+1/t17-,18?,19?,20?,24+,25?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium has a molecular weight of 393.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl]-[(S)-furan-2-yl(phenyl)methyl]azanium is sourced from PubChem (CID 8755061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).